N-methyl-6-(piperidin-1-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 788329
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(cc(ncn1)N(CCc1ncccc1)C)N1CCCCC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C17H23N5/c1-21(12-8-15-7-3-4-9-18-15)16-13-17(20-14-19-16)22-10-5-2-6-11-22/h3-4,7,9,13-14H,2,5-6,8,10-12H2,1H3
• InChIKey: VMEAGWAEMXYSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-1-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-methyl-6-(piperidin-1-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• 别名: N-methyl-6-piperidin-1-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5400226
• LogD (pH = 7.4): 2.9988487
• Log P: 3.1303897
• 摩尔折射率: 90.9814 cm^3
• 极化性: 33.43065 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.88
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5